GENERAL INFO

Title: 000182288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -866.834713062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3657 2.7772 2.7824 5.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7691 -118.2062 -122.5935 2.4649 3.8291 -6.2271

JOB |

Energies

Energy Value Units
SCF Done: -866.834728524 Eh
Zero-point correction 0.389346 Eh
Thermal correction to Energy 0.407838 Eh
Thermal correction to Enthalpy 0.408783 Eh
Thermal correction to Gibbs Free Energy 0.344292 Eh
Sum of electronic and zero-point Energies -866.445383 Eh
Sum of electronic and thermal Energies -866.426890 Eh
Sum of electronic and thermal Enthalpies -866.425946 Eh
Sum of electronic and thermal Free Energies -866.490436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3970 2.7516 -2.7696 5.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3422 -118.3460 -122.7837 -2.4085 3.7614 6.3920

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